{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.169894 0.25 0.5619 ] [ 0.830106 0.75 0.4381 ] [ 0.332061 0.25 0.063754 ] [ 0.667939 0.75 0.936246 ] [ 0.971043 0.25 0.845257 ] [ 0.028957 0.75 0.154743 ] [ 0.525387 0.25 0.346985 ] [ 0.474613 0.75 0.653015 ] [ 0.5 0 0 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0 0 0.5 ] [ 0.149745 0.98431 0.131531 ] [ 0.850255 0.48431 0.868469 ] [ 0.850255 0.01569 0.868469 ] [ 0.149745 0.51569 0.131531 ] [ 0.35728 0.51546 0.624311 ] [ 0.64272 0.01546 0.375689 ] [ 0.64272 0.48454 0.375689 ] [ 0.35728 0.98454 0.624311 ] [ 0.475652 0.25 0.214926 ] [ 0.524348 0.75 0.785074 ] [ 0.037148 0.25 0.71598 ] [ 0.962852 0.75 0.28402 ] [ 0.32947 0.25 0.415382 ] [ 0.67053 0.75 0.584618 ] [ 0.158785 0.25 0.922508 ] [ 0.841215 0.75 0.077492 ] ] } "species" { "source-value" [ "Ta" "Ta" "Ta" "Ta" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.77626812095 "source-unit" "angstrom" } "b" { "source-value" 5.40742527 "source-unit" "angstrom" } "c" { "source-value" 11.4234010895 "source-unit" "angstrom" } "beta" { "source-value" 90.2160757309 "source-unit" "degree" } }